Strain-induced semiconductor to metal transition in MA2Z4 bilayers

Abstract

Very recently, a new type of two-dimensional layered material MoSi2N4 has been fabricated, which is semiconducting with weak interlayer interaction, high strength, and excellent stability. We systematically investigate theoretically the effect of vertical strain on the electronic structure of MA2Z4 (M=Ti/Cr/Mo, A=Si, Z=N/P) bilayers. Taking bilayer MoSi2N4 as an example, our first principle calculations show that its indirect band gap decreases monotonically as the vertical compressive strain increases. Under a critical strain around 22%, it undergoes a transition from semiconductor to metal. We attribute this to the opposite energy shift of states in different layers, which originates from the built-in electric field induced by the asymmetric charge transfer between two inner sublayers near the interface. Similar semiconductor to metal transitions are observed in other strained MA2Z4 bilayers, and the estimated critical pressures to realize such transitions are within the same order as semiconducting transition metal dichalcogenides. The semiconductor to metal transitions observed in the family of MA2Z4 bilayers present interesting possibilities for strain-induced engineering of their electronic properties.

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• Strain effects on monolayer MoSi2N4: ideal strength and failure mechanism
• Tunable spin polarization and electronic structure of bottom-up synthesized MoSi${}_2$N${}_4$ materials
• Exploring the Structural Stability, Electronic and Thermal Attributes of synthetic 2D Materials and their Heterostructures
• Electronic properties and quasi-particle model of monolayer MoSi${}_2$N${}_4$
• Field-Effect Transistor Based on MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ Monolayers Under Biaxial Strain: A Computational Study of the Electronic Properties
• Vertical Strain-Induced Modification of the Electrical and Spin Properties of Monolayer MoSi2X4 (X= N, P, As and Sb)
• Chiral phonons entangled with multiple Hall effects and unified convention for pseudoangular momentum in 2D materials
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• Designing Efficient Metal Contacts to Two-Dimensional Semiconductors MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ Monolayers
• Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures